3-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 461419
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(N2CCCCC2)C1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C15H24N4O2/c20-15(21)4-7-19-10-13(8-16-19)9-17-11-14(12-17)18-5-2-1-3-6-18/h8,10,14H,1-7,9,11-12H2,(H,20,21)
• InChIKey: CMVZZTQUDYWPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-{4-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6719992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9186671
• LogD (pH = 7.4): -1.9390419
• Log P: -1.9157519
• 摩尔折射率: 92.1504 cm^3
• 极化性: 31.348785 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.07
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6